Scientific Achievement
The influences of cation size and cyclic ether solvent structure on multivalent electrolyte solvation structure and dynamics were elucidated through theory and experiment.
Significance and Impact
Efficient cation transfer is a key for electrolyte design that can be achieved through a combination of small solvation structures, weak bonding, and quick exchange. The tighter bonding observed for Zn2+ relative to Ca2+ indicates slower ion exchange and ionic diffusivity. Methylation of the cyclic ether tetrahydrofuran may provide improved electrochemical performance by weakening this bonding.
Research Details
- Multi-nuclear magnetic resonance spectroscopy (17O, 43Ca and 67Zn NMR) provides spectroscopic fingerprints that readily couple with quantum chemistry to identify a set of most probable solvation structures based on the best agreement between the theoretically predicted and experimentally measured values of chemical shifts.
- Quantum chemistry modeling provides a comparison of the solvation cluster formation energetics, allowing further refinement of the preferred solvation structures.
